Pentlandite
Rajamani V, Prewitt C T
American Mineralogist 60 (1975) 39-48
Thermal expansion of the pentlandite structure
Outokumpu, at 350 deg C
_database_code_amcsd 0000442
10.031 10.031 10.031 90 90 90 Fm3m
atom      x      y      z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1      .5     .5     .5 .181 1.24
Ni1      .5     .5     .5 .202 1.24
Co1      .5     .5     .5 .619 1.24
Fe2  .12639 .12639 .12639 .181       .0030  .0030  .0030 .00015 .00015 .00015
Ni2  .12639 .12639 .12639 .202       .0030  .0030  .0030 .00015 .00015 .00015
Co2  .12639 .12639 .12639 .619       .0030  .0030  .0030 .00015 .00015 .00015
S1      .25    .25    .25      1.41
S2    .2618      0      0            .0022  .0029  .0029      0      0      0